LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -36.712 0) to (18.3546 36.712 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02905 4.02905 2.8665 Created 165 atoms create_atoms CPU = 0.000193834 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02905 4.02905 2.8665 Created 165 atoms create_atoms CPU = 6.29425e-05 secs 165 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 25 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 326 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1358.0838 0 -1358.0838 34051.742 75 0 -1400.3424 0 -1400.3424 -13102.203 Loop time of 0.12888 on 1 procs for 75 steps with 326 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1358.08378743 -1400.34172449 -1400.34242935 Force two-norm initial, final = 75.8058 0.164126 Force max component initial, final = 31.5688 0.0374735 Final line search alpha, max atom move = 1 0.0374735 Iterations, force evaluations = 75 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12382 | 0.12382 | 0.12382 | 0.0 | 96.07 Neigh | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.69 Comm | 0.0028126 | 0.0028126 | 0.0028126 | 0.0 | 2.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001353 | | | 1.05 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21356 ave 21356 max 21356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21356 Ave neighs/atom = 65.5092 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -1400.3424 0 -1400.3424 -13102.203 3863.0786 81 0 -1400.4256 0 -1400.4256 -3652.952 3841.728 Loop time of 0.00752115 on 1 procs for 6 steps with 326 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1400.34242935 -1400.42547803 -1400.42560059 Force two-norm initial, final = 36.2774 0.719116 Force max component initial, final = 30.9001 0.680236 Final line search alpha, max atom move = 0.000834786 0.000567851 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.006964 | 0.006964 | 0.006964 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004277 | | | 5.69 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2884 ave 2884 max 2884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21274 ave 21274 max 21274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21274 Ave neighs/atom = 65.2577 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1400.4256 0 -1400.4256 -3652.952 Loop time of 1.90735e-06 on 1 procs for 0 steps with 326 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 65.3742 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1400.4256 -1400.4256 18.348448 73.423952 2.851606 -3652.952 -3652.952 283.59517 -11233.36 -9.0914515 2.2379232 86.893253 Loop time of 1.90735e-06 on 1 procs for 0 steps with 326 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 65.3742 Neighbor list builds = 0 Dangerous builds = 0 326 -1400.42560058856 eV 2.237923169801 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26